N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide

C24H22N2O3S — CID 2166596

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESNC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C24H22N2O3S/c25-22(27)21-16-10-2-1-3-13-19(16)30-24(21)26-23(28)20-14-8-4-6-11-17(14)29-18-12-7-5-9-15(18)20/h4-9,11-12,20H,1-3,10,13H2,(H2,25,27)(H,26,28)
InChIKeyMHCPASJYMYXRFW-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.99
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 2166596) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide
PubChem CID2166596
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESNC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C24H22N2O3S/c25-22(27)21-16-10-2-1-3-13-19(16)30-24(21)26-23(28)20-14-8-4-6-11-17(14)29-18-12-7-5-9-15(18)20/h4-9,11-12,20H,1-3,10,13H2,(H2,25,27)(H,26,28)
InChIKeyMHCPASJYMYXRFW-UHFFFAOYSA-N
XLogP4.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
N-(4-methoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047277
4-Ethyl-2-{[3-(4-methoxyphenyl)propanoyl]amino}-5-methyl-3-thiophenecarboxamide
CID 903679
ethyl 2-(2-oxo-2H-chromene-3-carboxamido)-4-phenylthiophene-3-carboxylate
CID 1051849
2-(3-(4-Methoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1083543
ethyl 5-acetyl-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1221180
methyl 4,5-dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1222868
N-(4-methoxyphenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268400
dimethyl 3-methyl-5-[(9H-xanthen-9-ylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 1292005
methyl 2-{[4-(2-methylphenoxy)butanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1564297

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide (CID 2166596) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide is NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is MHCPASJYMYXRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c25-22(27)21-16-10-2-1-3-13-19(16)30-24(21)26-23(28)20-14-8-4-6-11-17(14)29-18-12-7-5-9-15(18)20/h4-9,11-12,20H,1-3,10,13H2,(H2,25,27)(H,26,28).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.99, 3 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)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 2166596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).