[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid

C28H24F2N6O3S2 — CID 174188390

IUPAC[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3C)c2c3c(c(-c4ccc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C28H24F2N6O3S2/c1-3-40-27-32-23-21(25(33-27)36-9-12-6-13(36)8-35(12)2)17-11-39-10-16(17)19(22(23)30)14-4-5-18(29)24-20(14)15(7-31)26(41-24)34-28(37)38/h4-5,12-13,34H,3,6,8-11H2,1-2H3,(H,37,38)/t12-,13-/m1/s1
InChIKeyXDNWUPQXNSYQTA-CHWSQXEVSA-N
MW594.67 g/mol
LogP5.79
Rot. Bonds5

About [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid

[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid (PubChem CID 174188390) has the molecular formula C28H24F2N6O3S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
PubChem CID174188390
Molecular FormulaC28H24F2N6O3S2
Molecular Weight594.67 g/mol
Exact Mass594.13
IUPAC Name[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3C)c2c3c(c(-c4ccc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C28H24F2N6O3S2/c1-3-40-27-32-23-21(25(33-27)36-9-12-6-13(36)8-35(12)2)17-11-39-10-16(17)19(22(23)30)14-4-5-18(29)24-20(14)15(7-31)26(41-24)34-28(37)38/h4-5,12-13,34H,3,6,8-11H2,1-2H3,(H,37,38)/t12-,13-/m1/s1
InChIKeyXDNWUPQXNSYQTA-CHWSQXEVSA-N
XLogP5.79
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
CID 170165930
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201777
(1R,4R)-5-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174188319
6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 174188272
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170285630
tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169202306
[3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid
CID 174188396
tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate
CID 170287338
6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 170165972
[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
CID 174188312
tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 178070418
tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 175996874

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid?
The IUPAC name of [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid (CID 174188390) is [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid.
What is the SMILES notation for [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid?
The canonical SMILES for [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid is CCSc1nc(N2C[C@H]3C[C@@H]2CN3C)c2c3c(c(-c4ccc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3.
What is the InChIKey of [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid?
The InChIKey is XDNWUPQXNSYQTA-CHWSQXEVSA-N. The full InChI is InChI=1S/C28H24F2N6O3S2/c1-3-40-27-32-23-21(25(33-27)36-9-12-6-13(36)8-35(12)2)17-11-39-10-16(17)19(22(23)30)14-4-5-18(29)24-20(14)15(7-31)26(41-24)34-28(37)38/h4-5,12-13,34H,3,6,8-11H2,1-2H3,(H,37,38)/t12-,13-/m1/s1.
What are the key properties of [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid?
[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid has a molecular weight of 594.67 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid is sourced from PubChem (CID 174188390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).