2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid

C29H26ClFN4O5S2 — CID 170164327

IUPAC2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid
SMILESCSc1cc(CCNC(=O)O)c2c3c(c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)c2n1)COC3
InChIInChI=1S/C29H26ClFN4O5S2/c1-29(2,3)40-28(38)35-26-15(10-32)22-14(5-6-18(31)25(22)42-26)21-17-12-39-11-16(17)20-13(7-8-33-27(36)37)9-19(41-4)34-24(20)23(21)30/h5-6,9,33H,7-8,11-12H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyYPXMXVHOLPMWLZ-UHFFFAOYSA-N
MW629.14 g/mol
LogP7.69
Rot. Bonds6

About 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid

2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid (PubChem CID 170164327) has the molecular formula C29H26ClFN4O5S2 and a molecular weight of 629.14 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid
PubChem CID170164327
Molecular FormulaC29H26ClFN4O5S2
Molecular Weight629.14 g/mol
Exact Mass628.10
IUPAC Name2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid
SMILESCSc1cc(CCNC(=O)O)c2c3c(c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)c2n1)COC3
InChIInChI=1S/C29H26ClFN4O5S2/c1-29(2,3)40-28(38)35-26-15(10-32)22-14(5-6-18(31)25(22)42-26)21-17-12-39-11-16(17)20-13(7-8-33-27(36)37)9-19(41-4)34-24(20)23(21)30/h5-6,9,33H,7-8,11-12H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyYPXMXVHOLPMWLZ-UHFFFAOYSA-N
XLogP7.69
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.14
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[4-[5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169202480
tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
CID 170269558
tert-butyl (4R,7S,8R)-12-chloro-13-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14,17-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176919803
tert-butyl N-[4-[4-[azetidin-2-ylmethyl(ethyl)amino]-6-chloro-8-fluoro-2-methoxyquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 177000388
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 N-[4-[6-chloro-2-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 171102296
tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351
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-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
tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171773107
tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
CID 175996872

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid (CID 170164327) is 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid is CSc1cc(CCNC(=O)O)c2c3c(c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)c2n1)COC3.
What is the InChIKey of 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid?
The InChIKey is YPXMXVHOLPMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O5S2/c1-29(2,3)40-28(38)35-26-15(10-32)22-14(5-6-18(31)25(22)42-26)21-17-12-39-11-16(17)20-13(7-8-33-27(36)37)9-19(41-4)34-24(20)23(21)30/h5-6,9,33H,7-8,11-12H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid?
2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid has a molecular weight of 629.14 g/mol, XLogP of 7.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid is sourced from PubChem (CID 170164327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).