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

C22H21FN2O4S — CID 5039654

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CCCCC2
InChIInChI=1S/C22H21FN2O4S/c23-13-6-8-14(9-7-13)28-12-15-10-11-17(29-15)21(27)25-22-19(20(24)26)16-4-2-1-3-5-18(16)30-22/h6-11H,1-5,12H2,(H2,24,26)(H,25,27)
InChIKeyKZRJWWLUZSANNQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.68
Rot. Bonds6

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

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 5039654) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID5039654
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CCCCC2
InChIInChI=1S/C22H21FN2O4S/c23-13-6-8-14(9-7-13)28-12-15-10-11-17(29-15)21(27)25-22-19(20(24)26)16-4-2-1-3-5-18(16)30-22/h6-11H,1-5,12H2,(H2,24,26)(H,25,27)
InChIKeyKZRJWWLUZSANNQ-UHFFFAOYSA-N
XLogP4.68
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413485
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455211
butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19448108
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446528
propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19467219
butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19461407
butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452946
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19461603
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455424
butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19467546

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 5039654) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is NC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is KZRJWWLUZSANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-13-6-8-14(9-7-13)28-12-15-10-11-17(29-15)21(27)25-22-19(20(24)26)16-4-2-1-3-5-18(16)30-22/h6-11H,1-5,12H2,(H2,24,26)(H,25,27).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 5039654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).