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

C27H27FN4O3S — CID 93117186

IUPAC(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)c3cc4ccsc4n3Cc3ccc(F)cc3)C[C@H]2C)cc1
InChIInChI=1S/C27H27FN4O3S/c1-18-16-30(12-13-31(18)27(34)29-22-7-9-23(35-2)10-8-22)25(33)24-15-20-11-14-36-26(20)32(24)17-19-3-5-21(28)6-4-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,34)/t18-/m1/s1
InChIKeyUYGMEZBUYPFHGR-GOSISDBHSA-N
MW506.60 g/mol
LogP5.28
Rot. Bonds5

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

(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93117186) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID93117186
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)c3cc4ccsc4n3Cc3ccc(F)cc3)C[C@H]2C)cc1
InChIInChI=1S/C27H27FN4O3S/c1-18-16-30(12-13-31(18)27(34)29-22-7-9-23(35-2)10-8-22)25(33)24-15-20-11-14-36-26(20)32(24)17-19-3-5-21(28)6-4-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,34)/t18-/m1/s1
InChIKeyUYGMEZBUYPFHGR-GOSISDBHSA-N
XLogP5.28
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117126
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
(4-fluorophenyl)-[(2R)-2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116958
(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117231
2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797434
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283
ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 42797470
(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 93117208
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 93117186) is (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(C(=O)c3cc4ccsc4n3Cc3ccc(F)cc3)C[C@H]2C)cc1.
What is the InChIKey of (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is UYGMEZBUYPFHGR-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-18-16-30(12-13-31(18)27(34)29-22-7-9-23(35-2)10-8-22)25(33)24-15-20-11-14-36-26(20)32(24)17-19-3-5-21(28)6-4-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,34)/t18-/m1/s1.
What are the key properties of (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).