2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H29N3O5S — CID 2480484

IUPAC2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1
InChIInChI=1S/C23H29N3O5S/c1-12(2)19(25-21(28)13-9-14(30-3)11-15(10-13)31-4)22(29)26-23-18(20(24)27)16-7-5-6-8-17(16)32-23/h9-12,19H,5-8H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyWEARTKKWSRHXFH-IBGZPJMESA-N
MW459.57 g/mol
LogP3.14
Rot. Bonds8

About 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2480484) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2480484
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1
InChIInChI=1S/C23H29N3O5S/c1-12(2)19(25-21(28)13-9-14(30-3)11-15(10-13)31-4)22(29)26-23-18(20(24)27)16-7-5-6-8-17(16)32-23/h9-12,19H,5-8H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyWEARTKKWSRHXFH-IBGZPJMESA-N
XLogP3.14
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(3,5-dimethoxybenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806268
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564610
N-[1-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42911013
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2480484) is 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1.
What is the InChIKey of 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WEARTKKWSRHXFH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-12(2)19(25-21(28)13-9-14(30-3)11-15(10-13)31-4)22(29)26-23-18(20(24)27)16-7-5-6-8-17(16)32-23/h9-12,19H,5-8H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2480484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).