4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide

C30H21FN2O4S — CID 98475464

IUPAC4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3sccc3n2Cc2cccc(F)c2)c1
InChIInChI=1S/C30H21FN2O4S/c1-36-21-9-5-7-19(15-21)28(34)29-27(22-10-2-3-11-25(22)37-29)32-30(35)24-16-26-23(12-13-38-26)33(24)17-18-6-4-8-20(31)14-18/h2-16H,17H2,1H3,(H,32,35)
InChIKeyNBQZISTZQZMEMN-UHFFFAOYSA-N
MW524.57 g/mol
LogP7.13
Rot. Bonds7

About 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 98475464) has the molecular formula C30H21FN2O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID98475464
Molecular FormulaC30H21FN2O4S
Molecular Weight524.57 g/mol
Exact Mass524.12
IUPAC Name4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3sccc3n2Cc2cccc(F)c2)c1
InChIInChI=1S/C30H21FN2O4S/c1-36-21-9-5-7-19(15-21)28(34)29-27(22-10-2-3-11-25(22)37-29)32-30(35)24-16-26-23(12-13-38-26)33(24)17-18-6-4-8-20(31)14-18/h2-16H,17H2,1H3,(H,32,35)
InChIKeyNBQZISTZQZMEMN-UHFFFAOYSA-N
XLogP7.13
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829898
4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052185
4-benzyl-N-(3-fluorophenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225121
N-(3-fluorophenyl)-3-[(3-methoxybenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875257
4-benzyl-N-(4-methoxyphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1455010
methyl 2-[[4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]-3-phenylpropanoate
CID 75769576
4-[(3-fluorophenyl)methyl]-N-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039079
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152
3-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926069
4-[(3,5-dimethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039181
3-ethoxy-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848100
N-[2-(azepane-1-carbonyl)-1-benzofuran-3-yl]-3-methoxybenzamide
CID 20926272

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide (CID 98475464) is 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide is COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3sccc3n2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NBQZISTZQZMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN2O4S/c1-36-21-9-5-7-19(15-21)28(34)29-27(22-10-2-3-11-25(22)37-29)32-30(35)24-16-26-23(12-13-38-26)33(24)17-18-6-4-8-20(31)14-18/h2-16H,17H2,1H3,(H,32,35).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-[2-(3-methoxybenzoyl)-1-benzofuran-3-yl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 98475464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).