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

C16H18N2O3S — CID 868903

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C16H18N2O3S/c1-9-10(7-8-21-9)15(20)18-16-13(14(17)19)11-5-3-2-4-6-12(11)22-16/h7-8H,2-6H2,1H3,(H2,17,19)(H,18,20)
InChIKeyIFJIDDMJHQXOKE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.27
Rot. Bonds3

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

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide (PubChem CID 868903) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
PubChem CID868903
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C16H18N2O3S/c1-9-10(7-8-21-9)15(20)18-16-13(14(17)19)11-5-3-2-4-6-12(11)22-16/h7-8H,2-6H2,1H3,(H2,17,19)(H,18,20)
InChIKeyIFJIDDMJHQXOKE-UHFFFAOYSA-N
XLogP3.27
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(aminocarbonyl)-3-methyl-5-[(2-methyl-3-furoyl)amino]thiophene-2-carboxylate
CID 903585
Methyl 5-ethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1246443
Ethyl 5-[(dimethylamino)carbonyl]-4-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate
CID 1001290
N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-methyl-3-furamide
CID 2862590
2-(3-(Furan-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 667885
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-2-methylfuran-3-carboxamide
CID 868846
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 2933560
(E)-ethyl 2-(3-(furan-2-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
CID 722201
(E)-2-(3-(5-methylfuran-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 874463
Ethyl 2-(3-(5-ethylfuran-2-yl)propanamido)-4,5-dimethylthiophene-3-carboxylate
CID 943143
N-(3-carbamoyl-5-propyl-2-thiophenyl)-2-methyl-3-furancarboxamide
CID 1245035
Methyl 4,5-dimethyl-2-(3-(5-methylfuran-2-yl)propanamido)thiophene-3-carboxylate
CID 2237100

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide (CID 868903) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide is Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The InChIKey is IFJIDDMJHQXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-10(7-8-21-9)15(20)18-16-13(14(17)19)11-5-3-2-4-6-12(11)22-16/h7-8H,2-6H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.27, 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)-2-methylfuran-3-carboxamide is sourced from PubChem (CID 868903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).