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

C17H23N3O3S — CID 75493335

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)CC1=O
InChIInChI=1S/C17H23N3O3S/c1-2-20-9-10(8-13(20)21)16(23)19-17-14(15(18)22)11-6-4-3-5-7-12(11)24-17/h10H,2-9H2,1H3,(H2,18,22)(H,19,23)
InChIKeyKJEUIQHJLUMGCS-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.92
Rot. Bonds4

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

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 75493335) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID75493335
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)CC1=O
InChIInChI=1S/C17H23N3O3S/c1-2-20-9-10(8-13(20)21)16(23)19-17-14(15(18)22)11-6-4-3-5-7-12(11)24-17/h10H,2-9H2,1H3,(H2,18,22)(H,19,23)
InChIKeyKJEUIQHJLUMGCS-UHFFFAOYSA-N
XLogP1.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521545
(1S,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521541
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
CID 2322555
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
(3S)-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41197560
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4037022
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
S-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949122
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
(1R,2R,3R,4S)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525208
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55461843

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide (CID 75493335) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide is CCN1CC(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)CC1=O.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KJEUIQHJLUMGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-2-20-9-10(8-13(20)21)16(23)19-17-14(15(18)22)11-6-4-3-5-7-12(11)24-17/h10H,2-9H2,1H3,(H2,18,22)(H,19,23).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.92, 4 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)-1-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 75493335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).