[(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate

C22H27ClN4O5S2 — CID 70893754

About [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate

[(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate (PubChem CID 70893754) has the molecular formula C22H27ClN4O5S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate.

Molecular Properties

• Compound Name: [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate
• PubChem CID: 70893754
• Molecular Formula: C22H27ClN4O5S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.11
• IUPAC Name: [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate
• SMILES: COCNC(=O)O[C@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)CCN(C)CC2
• InChI: InChI=1S/C22H27ClN4O5S2/c1-26-7-5-13-9-17(33-15(13)6-8-26)21(29)27-11-14(10-19(27)32-22(30)24-12-31-2)25-20(28)16-3-4-18(23)34-16/h3-4,9,14,19H,5-8,10-12H2,1-2H3,(H,24,30)(H,25,28)/t14-,19+/m1/s1
• InChIKey: ACFTXRQBXAVTNL-KUHUBIRLSA-N
• XLogP: 2.79
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate?

The IUPAC name of [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate (CID 70893754) is [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate.

What is the SMILES notation for [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate?

The canonical SMILES for [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate is COCNC(=O)O[C@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)CCN(C)CC2.

What is the InChIKey of [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate?

The InChIKey is ACFTXRQBXAVTNL-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H27ClN4O5S2/c1-26-7-5-13-9-17(33-15(13)6-8-26)21(29)27-11-14(10-19(27)32-22(30)24-12-31-2)25-20(28)16-3-4-18(23)34-16/h3-4,9,14,19H,5-8,10-12H2,1-2H3,(H,24,30)(H,25,28)/t14-,19+/m1/s1.

What are the key properties of [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate?

[(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate has a molecular weight of 527.07 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-2-yl] N-(methoxymethyl)carbamate is sourced from PubChem (CID 70893754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).