tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate

C15H22N2O3S — CID 71944256

IUPACtert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-16-13(18)12-9-10-7-5-4-6-8-11(10)21-12/h9H,4-8H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyNTDPSOPNIOCHKJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate

tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate (PubChem CID 71944256) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
PubChem CID71944256
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-16-13(18)12-9-10-7-5-4-6-8-11(10)21-12/h9H,4-8H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyNTDPSOPNIOCHKJ-UHFFFAOYSA-N
XLogP3.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 43391481
2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
3,3-dimethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 43467846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate?
The IUPAC name of tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate (CID 71944256) is tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate?
The canonical SMILES for tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate is CC(C)(C)OC(=O)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate?
The InChIKey is NTDPSOPNIOCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-16-13(18)12-9-10-7-5-4-6-8-11(10)21-12/h9H,4-8H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate?
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate has a molecular weight of 310.42 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate is sourced from PubChem (CID 71944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).