4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

C26H25ClN4O3S3 — CID 18392319

IUPAC4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC[C@H](N(Cc3ccccc3)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)cs1
InChIInChI=1S/C26H25ClN4O3S3/c1-16-20-12-19(27)7-8-22(20)36-26(16)37(33,34)31(14-17-5-3-2-4-6-17)21-9-10-30(25(21)32)13-18-11-23(24(28)29)35-15-18/h2-8,11-12,15,21H,9-10,13-14H2,1H3,(H3,28,29)/t21-/m0/s1
InChIKeyBGOBBCBDEZJKEY-NRFANRHFSA-N
MW573.17 g/mol
LogP5.20
Rot. Bonds8

About 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide (PubChem CID 18392319) has the molecular formula C26H25ClN4O3S3 and a molecular weight of 573.17 g/mol. Its IUPAC name is 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
PubChem CID18392319
Molecular FormulaC26H25ClN4O3S3
Molecular Weight573.17 g/mol
Exact Mass572.08
IUPAC Name4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC[C@H](N(Cc3ccccc3)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)cs1
InChIInChI=1S/C26H25ClN4O3S3/c1-16-20-12-19(27)7-8-22(20)36-26(16)37(33,34)31(14-17-5-3-2-4-6-17)21-9-10-30(25(21)32)13-18-11-23(24(28)29)35-15-18/h2-8,11-12,15,21H,9-10,13-14H2,1H3,(H3,28,29)/t21-/m0/s1
InChIKeyBGOBBCBDEZJKEY-NRFANRHFSA-N
XLogP5.20
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.17
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The IUPAC name of 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide (CID 18392319) is 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide.
What is the SMILES notation for 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The canonical SMILES for 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(CN2CC[C@H](N(Cc3ccccc3)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)cs1.
What is the InChIKey of 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The InChIKey is BGOBBCBDEZJKEY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClN4O3S3/c1-16-20-12-19(27)7-8-22(20)36-26(16)37(33,34)31(14-17-5-3-2-4-6-17)21-9-10-30(25(21)32)13-18-11-23(24(28)29)35-15-18/h2-8,11-12,15,21H,9-10,13-14H2,1H3,(H3,28,29)/t21-/m0/s1.
What are the key properties of 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide has a molecular weight of 573.17 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[benzyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18392319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).