5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C23H25FN2O4S — CID 31967291

IUPAC5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCCC2
InChIInChI=1S/C23H25FN2O4S/c1-13-16-12-14(24)8-9-17(16)30-20(13)22(28)26-23-19(21(27)25-10-5-11-29-2)15-6-3-4-7-18(15)31-23/h8-9,12H,3-7,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNABDYHBAXAZDRQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.84
Rot. Bonds7

About 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 31967291) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID31967291
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCCC2
InChIInChI=1S/C23H25FN2O4S/c1-13-16-12-14(24)8-9-17(16)30-20(13)22(28)26-23-19(21(27)25-10-5-11-29-2)15-6-3-4-7-18(15)31-23/h8-9,12H,3-7,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNABDYHBAXAZDRQ-UHFFFAOYSA-N
XLogP4.84
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 2582619
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55365636
2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860638
2-[(2-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860666
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55334212
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 31967291) is 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide is COCCCNC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCCC2.
What is the InChIKey of 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is NABDYHBAXAZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-13-16-12-14(24)8-9-17(16)30-20(13)22(28)26-23-19(21(27)25-10-5-11-29-2)15-6-3-4-7-18(15)31-23/h8-9,12H,3-7,10-11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).