5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C20H24ClN3O3S2 — CID 59285244

About 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 59285244) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 59285244
• Molecular Formula: C20H24ClN3O3S2
• Molecular Weight: 454.02 g/mol
• Exact Mass: 453.09
• IUPAC Name: 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)CN(C)CC2
• InChI: InChI=1S/C20H24ClN3O3S2/c1-23-6-5-12-7-16(28-17(12)10-23)20(26)24-9-13(8-14(24)11-27-2)22-19(25)15-3-4-18(21)29-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,22,25)/t13-,14+/m1/s1
• InChIKey: HEHAECYBUANBFE-KGLIPLIRSA-N
• XLogP: 3.11
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.02
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 59285244) is 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)CN(C)CC2.

What is the InChIKey of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is HEHAECYBUANBFE-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-23-6-5-12-7-16(28-17(12)10-23)20(26)24-9-13(8-14(24)11-27-2)22-19(25)15-3-4-18(21)29-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,22,25)/t13-,14+/m1/s1.

What are the key properties of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 454.02 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59285244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).