4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide

C23H28N4O3S — CID 42797395

IUPAC4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(C(=O)N(C)C)C(C)C3)cc3ccsc32)c1
InChIInChI=1S/C23H28N4O3S/c1-16-14-25(9-10-26(16)23(29)24(2)3)21(28)20-13-18-8-11-31-22(18)27(20)15-17-6-5-7-19(12-17)30-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyHBFIWAKMCLMODV-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.59
Rot. Bonds4

About 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide

4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide (PubChem CID 42797395) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
PubChem CID42797395
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(C(=O)N(C)C)C(C)C3)cc3ccsc32)c1
InChIInChI=1S/C23H28N4O3S/c1-16-14-25(9-10-26(16)23(29)24(2)3)21(28)20-13-18-8-11-31-22(18)27(20)15-17-6-5-7-19(12-17)30-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyHBFIWAKMCLMODV-UHFFFAOYSA-N
XLogP3.59
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 42797352
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283
(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 42797403
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50831083
(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117059
(4-fluorophenyl)-[(2R)-2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116958
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide (CID 42797395) is 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide is COc1cccc(Cn2c(C(=O)N3CCN(C(=O)N(C)C)C(C)C3)cc3ccsc32)c1.
What is the InChIKey of 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide?
The InChIKey is HBFIWAKMCLMODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-14-25(9-10-26(16)23(29)24(2)3)21(28)20-13-18-8-11-31-22(18)27(20)15-17-6-5-7-19(12-17)30-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3.
What are the key properties of 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide?
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide is sourced from PubChem (CID 42797395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).