N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide

C24H27N5O3S2 — CID 59262709

IUPACN-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H27N5O3S2/c1-5-29(12-11-28(2)3)23(30)21-14-19-20(33-21)10-9-16-15-25-24(27-22(16)19)26-17-7-6-8-18(13-17)34(4,31)32/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,26,27)
InChIKeyMIKQJCDTQFGPBN-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.02
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide

N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 59262709) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID59262709
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H27N5O3S2/c1-5-29(12-11-28(2)3)23(30)21-14-19-20(33-21)10-9-16-15-25-24(27-22(16)19)26-17-7-6-8-18(13-17)34(4,31)32/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,26,27)
InChIKeyMIKQJCDTQFGPBN-UHFFFAOYSA-N
XLogP4.02
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (CID 59262709) is N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is CCN(CCN(C)C)C(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is MIKQJCDTQFGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-5-29(12-11-28(2)3)23(30)21-14-19-20(33-21)10-9-16-15-25-24(27-22(16)19)26-17-7-6-8-18(13-17)34(4,31)32/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,26,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-ethyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 59262709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).