(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide

C22H29ClN4O4S2 — CID 89231713

IUPAC(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCON(C)C(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2
InChIInChI=1S/C22H29ClN4O4S2/c1-25-8-6-13-10-18(32-16(13)7-9-25)22(30)27-12-14(11-15(27)21(29)26(2)31-3)24-20(28)17-4-5-19(23)33-17/h5,10,14-15,17H,4,6-9,11-12H2,1-3H3,(H,24,28)/t14-,15+,17?/m1/s1
InChIKeyBJKOSHTTWZPFGV-CKDQBVIESA-N
MW513.09 g/mol
LogP2.08
Rot. Bonds5

About (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 89231713) has the molecular formula C22H29ClN4O4S2 and a molecular weight of 513.09 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID89231713
Molecular FormulaC22H29ClN4O4S2
Molecular Weight513.09 g/mol
Exact Mass512.13
IUPAC Name(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCON(C)C(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2
InChIInChI=1S/C22H29ClN4O4S2/c1-25-8-6-13-10-18(32-16(13)7-9-25)22(30)27-12-14(11-15(27)21(29)26(2)31-3)24-20(28)17-4-5-19(23)33-17/h5,10,14-15,17H,4,6-9,11-12H2,1-3H3,(H,24,28)/t14-,15+,17?/m1/s1
InChIKeyBJKOSHTTWZPFGV-CKDQBVIESA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.09
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-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 (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide (CID 89231713) is (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide is CON(C)C(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2.
What is the InChIKey of (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BJKOSHTTWZPFGV-CKDQBVIESA-N. The full InChI is InChI=1S/C22H29ClN4O4S2/c1-25-8-6-13-10-18(32-16(13)7-9-25)22(30)27-12-14(11-15(27)21(29)26(2)31-3)24-20(28)17-4-5-19(23)33-17/h5,10,14-15,17H,4,6-9,11-12H2,1-3H3,(H,24,28)/t14-,15+,17?/m1/s1.
What are the key properties of (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 513.09 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methoxy-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89231713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).