(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

C21H27ClN4O3S2 — CID 71055956

IUPAC(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
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2
InChIInChI=1S/C21H27ClN4O3S2/c1-23-19(27)14-10-13(24-20(28)16-3-4-18(22)31-16)11-26(14)21(29)17-9-12-5-7-25(2)8-6-15(12)30-17/h4,9,13-14,16H,3,5-8,10-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,14+,16?/m1/s1
InChIKeyJIAGARXIBBAYOX-CNYCQXTOSA-N
MW483.06 g/mol
LogP1.81
Rot. Bonds4

About (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

(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 (PubChem CID 71055956) has the molecular formula C21H27ClN4O3S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71055956
Molecular FormulaC21H27ClN4O3S2
Molecular Weight483.06 g/mol
Exact Mass482.12
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2
InChIInChI=1S/C21H27ClN4O3S2/c1-23-19(27)14-10-13(24-20(28)16-3-4-18(22)31-16)11-26(14)21(29)17-9-12-5-7-25(2)8-6-15(12)30-17/h4,9,13-14,16H,3,5-8,10-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,14+,16?/m1/s1
InChIKeyJIAGARXIBBAYOX-CNYCQXTOSA-N
XLogP1.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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-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
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)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
CID 70893677
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=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-methyl-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JIAGARXIBBAYOX-CNYCQXTOSA-N. The full InChI is InChI=1S/C21H27ClN4O3S2/c1-23-19(27)14-10-13(24-20(28)16-3-4-18(22)31-16)11-26(14)21(29)17-9-12-5-7-25(2)8-6-15(12)30-17/h4,9,13-14,16H,3,5-8,10-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,14+,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.06 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71055956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).