2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide

C21H22ClN5O3S2 — CID 155020647

IUPAC2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C21H22ClN5O3S2/c1-10(18(28)24-2)25-19(29)14-9-31-20(26-14)15-7-13(23)8-27(15)21(30)17-5-11-3-4-12(22)6-16(11)32-17/h3-6,9-10,13,15H,7-8,23H2,1-2H3,(H,24,28)(H,25,29)/t10-,13+,15-/m0/s1
InChIKeyOPMIQSNMZIWMQD-ZBINZKHDSA-N
MW492.03 g/mol
LogP2.79
Rot. Bonds5

About 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155020647) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID155020647
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C21H22ClN5O3S2/c1-10(18(28)24-2)25-19(29)14-9-31-20(26-14)15-7-13(23)8-27(15)21(30)17-5-11-3-4-12(22)6-16(11)32-17/h3-6,9-10,13,15H,7-8,23H2,1-2H3,(H,24,28)(H,25,29)/t10-,13+,15-/m0/s1
InChIKeyOPMIQSNMZIWMQD-ZBINZKHDSA-N
XLogP2.79
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide (CID 155020647) is 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3ccc(Cl)cc3s2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OPMIQSNMZIWMQD-ZBINZKHDSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c1-10(18(28)24-2)25-19(29)14-9-31-20(26-14)15-7-13(23)8-27(15)21(30)17-5-11-3-4-12(22)6-16(11)32-17/h3-6,9-10,13,15H,7-8,23H2,1-2H3,(H,24,28)(H,25,29)/t10-,13+,15-/m0/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 492.03 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155020647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).