N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

C25H22N2O2S — CID 5059774

IUPACN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1
InChIInChI=1S/C25H22N2O2S/c1-2-15-11-12-16-19(14-26)25(30-22(16)13-15)27-24(28)23-17-7-3-5-9-20(17)29-21-10-6-4-8-18(21)23/h3-10,15,23H,2,11-13H2,1H3,(H,27,28)
InChIKeyKQJMZGMPXVAGTP-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.01
Rot. Bonds3

About N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 5059774) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
PubChem CID5059774
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1
InChIInChI=1S/C25H22N2O2S/c1-2-15-11-12-16-19(14-26)25(30-22(16)13-15)27-24(28)23-17-7-3-5-9-20(17)29-21-10-6-4-8-18(21)23/h3-10,15,23H,2,11-13H2,1H3,(H,27,28)
InChIKeyKQJMZGMPXVAGTP-UHFFFAOYSA-N
XLogP6.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide with MolForge

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Related Compounds

2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
methyl 4,5-dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1222868
isopropyl 4-ethyl-5-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1741234
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide
CID 2166596
2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2790261
methyl 6-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4453561
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propanamide
CID 4625719
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
CID 5219470
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
CID 57392239
isopropyl 4,5-dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 2168191
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
CID 2930630
6-Methyl-2-(4-phenoxybutanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 2789889

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide (CID 5059774) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide is CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is KQJMZGMPXVAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-2-15-11-12-16-19(14-26)25(30-22(16)13-15)27-24(28)23-17-7-3-5-9-20(17)29-21-10-6-4-8-18(21)23/h3-10,15,23H,2,11-13H2,1H3,(H,27,28).
What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 5059774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).