methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate

C13H18N2O3S — CID 2162673

IUPACmethyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate
SMILESCOC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C13H18N2O3S/c1-18-13(17)15-12-10(11(14)16)8-6-4-2-3-5-7-9(8)19-12/h2-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyYQSPUFXMVDAIMM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.68
Rot. Bonds2

About methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate

methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate (PubChem CID 2162673) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate
PubChem CID2162673
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namemethyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate
SMILESCOC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C13H18N2O3S/c1-18-13(17)15-12-10(11(14)16)8-6-4-2-3-5-7-9(8)19-12/h2-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyYQSPUFXMVDAIMM-UHFFFAOYSA-N
XLogP2.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
Methyl (3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2887176
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 678521
2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3000134
2-(Propoxycarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1586072
2-[(2,2-dimethylpropanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3260381
Methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate
CID 649731
5-Benzyl-4-methyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675873
Methyl [4-ethyl-5-methyl-3-(1-piperidinylcarbonyl)-2-thienyl]carbamate
CID 1245049
Methyl [3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
CID 1247559
ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2789770
5-[(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate?
The IUPAC name of methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate (CID 2162673) is methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate.
What is the SMILES notation for methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate?
The canonical SMILES for methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate is COC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2.
What is the InChIKey of methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate?
The InChIKey is YQSPUFXMVDAIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-13(17)15-12-10(11(14)16)8-6-4-2-3-5-7-9(8)19-12/h2-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate?
methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate has a molecular weight of 282.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate is sourced from PubChem (CID 2162673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).