(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid

C21H24ClN3O5S2 — CID 150209901

IUPAC(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C)CCc2sc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C21H24ClN3O5S2/c1-24-6-5-15-12(14(10-24)30-2)8-17(31-15)20(27)25-9-11(7-13(25)21(28)29)23-19(26)16-3-4-18(22)32-16/h3-4,8,11,13-14H,5-7,9-10H2,1-2H3,(H,23,26)(H,28,29)/t11-,13+,14-/m1/s1
InChIKeyFRGMFUYJWJLTCU-KWCYVHTRSA-N
MW498.03 g/mol
LogP2.74
Rot. Bonds5

About (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 150209901) has the molecular formula C21H24ClN3O5S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID150209901
Molecular FormulaC21H24ClN3O5S2
Molecular Weight498.03 g/mol
Exact Mass497.08
IUPAC Name(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C)CCc2sc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C21H24ClN3O5S2/c1-24-6-5-15-12(14(10-24)30-2)8-17(31-15)20(27)25-9-11(7-13(25)21(28)29)23-19(26)16-3-4-18(22)32-16/h3-4,8,11,13-14H,5-7,9-10H2,1-2H3,(H,23,26)(H,28,29)/t11-,13+,14-/m1/s1
InChIKeyFRGMFUYJWJLTCU-KWCYVHTRSA-N
XLogP2.74
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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
(2S,4S)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
CID 90721203
N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol
CID 145481294
[(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
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 69123854
5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25020171
(5-chlorothiophen-2-yl) N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 70893727
(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
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
CID 70893677
(2S,4R)-4-[(5-chloro-2,3-dihydrothiophene-2-carbonyl)amino]-N-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide
CID 71055956

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 150209901) is (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid is CO[C@@H]1CN(C)CCc2sc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3C(=O)O)cc21.
What is the InChIKey of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FRGMFUYJWJLTCU-KWCYVHTRSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c1-24-6-5-15-12(14(10-24)30-2)8-17(31-15)20(27)25-9-11(7-13(25)21(28)29)23-19(26)16-3-4-18(22)32-16/h3-4,8,11,13-14H,5-7,9-10H2,1-2H3,(H,23,26)(H,28,29)/t11-,13+,14-/m1/s1.
What are the key properties of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.03 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(4S)-4-methoxy-6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150209901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).