N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide

C18H23N3O4S3 — CID 24532124

IUPACN-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C18H23N3O4S3/c1-28(24,25)19-10-9-13-7-8-15(26-13)17(22)20-21-18(23)16-11-12-5-3-2-4-6-14(12)27-16/h7-8,11,19H,2-6,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyNLCKIJBLUYRSCK-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.24
Rot. Bonds6

About N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 24532124) has the molecular formula C18H23N3O4S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID24532124
Molecular FormulaC18H23N3O4S3
Molecular Weight441.60 g/mol
Exact Mass441.09
IUPAC NameN-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C18H23N3O4S3/c1-28(24,25)19-10-9-13-7-8-15(26-13)17(22)20-21-18(23)16-11-12-5-3-2-4-6-14(12)27-16/h7-8,11,19H,2-6,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyNLCKIJBLUYRSCK-UHFFFAOYSA-N
XLogP2.24
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N-[2-[5-[[(4-fluorobenzoyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 46523672
N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24533063
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
CID 25444396
5-[2-(methanesulfonamido)ethyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 27286362
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N-(3,5-dimethylphenyl)-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 27285772
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 24532124) is N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)s1.
What is the InChIKey of N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is NLCKIJBLUYRSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S3/c1-28(24,25)19-10-9-13-7-8-15(26-13)17(22)20-21-18(23)16-11-12-5-3-2-4-6-14(12)27-16/h7-8,11,19H,2-6,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 24532124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).