4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C21H18F3N5O2S — CID 159344575

IUPAC4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)NCC(F)(F)F)CC5)cc2S1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)8-25-20(31)11-2-4-14-13(5-11)17-18(26-9-27-19(17)29-14)28-12-3-1-10-6-16(30)32-15(10)7-12/h1,3,7,9,11H,2,4-6,8H2,(H,25,31)(H2,26,27,28,29)
InChIKeyQOQUVVDPPYTXDE-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.66
Rot. Bonds4

About 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 159344575) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID159344575
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)NCC(F)(F)F)CC5)cc2S1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)8-25-20(31)11-2-4-14-13(5-11)17-18(26-9-27-19(17)29-14)28-12-3-1-10-6-16(30)32-15(10)7-12/h1,3,7,9,11H,2,4-6,8H2,(H,25,31)(H2,26,27,28,29)
InChIKeyQOQUVVDPPYTXDE-UHFFFAOYSA-N
XLogP3.66
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 159344575) is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)NCC(F)(F)F)CC5)cc2S1.
What is the InChIKey of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is QOQUVVDPPYTXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)8-25-20(31)11-2-4-14-13(5-11)17-18(26-9-27-19(17)29-14)28-12-3-1-10-6-16(30)32-15(10)7-12/h1,3,7,9,11H,2,4-6,8H2,(H,25,31)(H2,26,27,28,29).
What are the key properties of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 159344575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).