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

C16H22N2O3S — CID 1247559

IUPACmethyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)18-15-13(14(19)17-10-8-9-10)11-6-4-2-3-5-7-12(11)22-15/h10H,2-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyABXUVZRZAUNYLI-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.48
Rot. Bonds3

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

methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate (PubChem CID 1247559) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
PubChem CID1247559
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)18-15-13(14(19)17-10-8-9-10)11-6-4-2-3-5-7-12(11)22-15/h10H,2-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyABXUVZRZAUNYLI-UHFFFAOYSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-amino-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2063322
methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate
CID 2162673
2-(Propoxycarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1586072
Methyl [4-ethyl-5-methyl-3-(1-piperidinylcarbonyl)-2-thienyl]carbamate
CID 1245049
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71450519
N-(cyclopropylmethyl)-2-(3,3-dimethylbutanoylamino)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71452368
2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71454089
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71461320
2-(cyclopentanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71463044
2-isobutyramido-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475023
2-(Acetylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2931986
2-(Cyclopropanecarbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1222492

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate?
The IUPAC name of methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate (CID 1247559) is methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate?
The canonical SMILES for methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate is COC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2.
What is the InChIKey of methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate?
The InChIKey is ABXUVZRZAUNYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-16(20)18-15-13(14(19)17-10-8-9-10)11-6-4-2-3-5-7-12(11)22-15/h10H,2-9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate?
methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate is sourced from PubChem (CID 1247559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).