N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

C27H32F2N4O5S3 — CID 58665075

IUPACN-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(C)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F2N4O5S3/c1-15(2)11-19(32-26(36)23-12-22-21(40-23)9-10-39-22)25(35)31-18-7-5-16(3)33(14-20(18)34)41(37,38)24-8-6-17(13-30-24)27(4,28)29/h6,8-10,12-13,15-16,18-19H,5,7,11,14H2,1-4H3,(H,31,35)(H,32,36)/t16-,18+,19+/m1/s1
InChIKeyWNQKYFAGQGFNNR-NEWSRXKRSA-N
MW626.77 g/mol
LogP4.54
Rot. Bonds9

About N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 58665075) has the molecular formula C27H32F2N4O5S3 and a molecular weight of 626.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID58665075
Molecular FormulaC27H32F2N4O5S3
Molecular Weight626.77 g/mol
Exact Mass626.15
IUPAC NameN-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(C)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F2N4O5S3/c1-15(2)11-19(32-26(36)23-12-22-21(40-23)9-10-39-22)25(35)31-18-7-5-16(3)33(14-20(18)34)41(37,38)24-8-6-17(13-30-24)27(4,28)29/h6,8-10,12-13,15-16,18-19H,5,7,11,14H2,1-4H3,(H,31,35)(H,32,36)/t16-,18+,19+/m1/s1
InChIKeyWNQKYFAGQGFNNR-NEWSRXKRSA-N
XLogP4.54
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.77
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 58665075) is N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(C)(F)F)cn2)CC1=O.
What is the InChIKey of N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is WNQKYFAGQGFNNR-NEWSRXKRSA-N. The full InChI is InChI=1S/C27H32F2N4O5S3/c1-15(2)11-19(32-26(36)23-12-22-21(40-23)9-10-39-22)25(35)31-18-7-5-16(3)33(14-20(18)34)41(37,38)24-8-6-17(13-30-24)27(4,28)29/h6,8-10,12-13,15-16,18-19H,5,7,11,14H2,1-4H3,(H,31,35)(H,32,36)/t16-,18+,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 626.77 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S,7R)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfonyl]-7-methyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 58665075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).