2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide

C18H21N3O4S — CID 2104820

IUPAC2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1
InChIInChI=1S/C18H21N3O4S/c1-10(2)14(17(24)21-18-13(15(19)22)8-9-26-18)20-16(23)11-4-6-12(25-3)7-5-11/h4-10,14H,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyKAEBUYLQYGBDQD-AWEZNQCLSA-N
MW375.45 g/mol
LogP2.25
Rot. Bonds7

About 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide

2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide (PubChem CID 2104820) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide
PubChem CID2104820
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1
InChIInChI=1S/C18H21N3O4S/c1-10(2)14(17(24)21-18-13(15(19)22)8-9-26-18)20-16(23)11-4-6-12(25-3)7-5-11/h4-10,14H,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyKAEBUYLQYGBDQD-AWEZNQCLSA-N
XLogP2.25
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide (CID 2104820) is 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide is COc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1.
What is the InChIKey of 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide?
The InChIKey is KAEBUYLQYGBDQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10(2)14(17(24)21-18-13(15(19)22)8-9-26-18)20-16(23)11-4-6-12(25-3)7-5-11/h4-10,14H,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2104820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).