N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

C20H19FN2O3S — CID 55365636

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)oc2ccc(F)cc12
InChIInChI=1S/C20H19FN2O3S/c1-10-13-9-11(21)7-8-14(13)26-17(10)19(25)23-20-16(18(22)24)12-5-3-2-4-6-15(12)27-20/h7-9H,2-6H2,1H3,(H2,22,24)(H,23,25)
InChIKeyWHKLSOYINZNYRB-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.56
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 55365636) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID55365636
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)oc2ccc(F)cc12
InChIInChI=1S/C20H19FN2O3S/c1-10-13-9-11(21)7-8-14(13)26-17(10)19(25)23-20-16(18(22)24)12-5-3-2-4-6-15(12)27-20/h7-9H,2-6H2,1H3,(H2,22,24)(H,23,25)
InChIKeyWHKLSOYINZNYRB-UHFFFAOYSA-N
XLogP4.56
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55334212
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
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
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739080
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264
N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27047172
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 5039654

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 55365636) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)oc2ccc(F)cc12.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WHKLSOYINZNYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-10-13-9-11(21)7-8-14(13)26-17(10)19(25)23-20-16(18(22)24)12-5-3-2-4-6-15(12)27-20/h7-9H,2-6H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55365636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).