ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate

C31H36FN3O4S — CID 170605942

IUPACethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate
SMILESCC.COC(=O)c1csc(-c2ccc(C(=O)NC3(C)CCC(NCC(=O)N4Cc5ccc(F)cc5C4)C3)cc2)c1
InChIInChI=1S/C29H30FN3O4S.C2H6/c1-29(32-27(35)19-5-3-18(4-6-19)25-12-22(17-38-25)28(36)37-2)10-9-24(13-29)31-14-26(34)33-15-20-7-8-23(30)11-21(20)16-33;1-2/h3-8,11-12,17,24,31H,9-10,13-16H2,1-2H3,(H,32,35);1-2H3
InChIKeyNTHDHODFUBELKY-UHFFFAOYSA-N
MW565.71 g/mol
LogP5.54
Rot. Bonds7

About ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate

ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate (PubChem CID 170605942) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate
PubChem CID170605942
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Nameethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate
SMILESCC.COC(=O)c1csc(-c2ccc(C(=O)NC3(C)CCC(NCC(=O)N4Cc5ccc(F)cc5C4)C3)cc2)c1
InChIInChI=1S/C29H30FN3O4S.C2H6/c1-29(32-27(35)19-5-3-18(4-6-19)25-12-22(17-38-25)28(36)37-2)10-9-24(13-29)31-14-26(34)33-15-20-7-8-23(30)11-21(20)16-33;1-2/h3-8,11-12,17,24,31H,9-10,13-16H2,1-2H3,(H,32,35);1-2H3
InChIKeyNTHDHODFUBELKY-UHFFFAOYSA-N
XLogP5.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate?
The IUPAC name of ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate (CID 170605942) is ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate is CC.COC(=O)c1csc(-c2ccc(C(=O)NC3(C)CCC(NCC(=O)N4Cc5ccc(F)cc5C4)C3)cc2)c1.
What is the InChIKey of ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate?
The InChIKey is NTHDHODFUBELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4S.C2H6/c1-29(32-27(35)19-5-3-18(4-6-19)25-12-22(17-38-25)28(36)37-2)10-9-24(13-29)31-14-26(34)33-15-20-7-8-23(30)11-21(20)16-33;1-2/h3-8,11-12,17,24,31H,9-10,13-16H2,1-2H3,(H,32,35);1-2H3.
What are the key properties of ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate?
ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 170605942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).