N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

C27H28N2O3S — CID 5219470

IUPACN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C27H28N2O3S/c1-27(2,3)15-12-13-18-21(14-15)33-26(23(18)24(28)30)29-25(31)22-16-8-4-6-10-19(16)32-20-11-7-5-9-17(20)22/h4-11,15,22H,12-14H2,1-3H3,(H2,28,30)(H,29,31)
InChIKeyORYDQAXLGVQXRG-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.87
Rot. Bonds3

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

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 5219470) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
PubChem CID5219470
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C27H28N2O3S/c1-27(2,3)15-12-13-18-21(14-15)33-26(23(18)24(28)30)29-25(31)22-16-8-4-6-10-19(16)32-20-11-7-5-9-17(20)22/h4-11,15,22H,12-14H2,1-3H3,(H2,28,30)(H,29,31)
InChIKeyORYDQAXLGVQXRG-UHFFFAOYSA-N
XLogP5.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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
N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2891650
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
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
dimethyl 3-methyl-5-[(9H-xanthen-9-ylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 1292005
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide (CID 5219470) is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1.
What is the InChIKey of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is ORYDQAXLGVQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-27(2,3)15-12-13-18-21(14-15)33-26(23(18)24(28)30)29-25(31)22-16-8-4-6-10-19(16)32-20-11-7-5-9-17(20)22/h4-11,15,22H,12-14H2,1-3H3,(H2,28,30)(H,29,31).
What are the key properties of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide?
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 5219470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).