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

C22H21N5O4S2 — CID 59262712

IUPACN-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C22H21N5O4S2/c1-13(28)23-8-9-24-21(29)19-11-17-18(32-19)7-6-14-12-25-22(27-20(14)17)26-15-4-3-5-16(10-15)33(2,30)31/h3-7,10-12H,8-9H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyKHDMCTGLNCHEMG-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.86
Rot. Bonds7

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

N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 59262712) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID59262712
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C22H21N5O4S2/c1-13(28)23-8-9-24-21(29)19-11-17-18(32-19)7-6-14-12-25-22(27-20(14)17)26-15-4-3-5-16(10-15)33(2,30)31/h3-7,10-12H,8-9H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyKHDMCTGLNCHEMG-UHFFFAOYSA-N
XLogP2.86
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (CID 59262712) is N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is CC(=O)NCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is KHDMCTGLNCHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-13(28)23-8-9-24-21(29)19-11-17-18(32-19)7-6-14-12-25-22(27-20(14)17)26-15-4-3-5-16(10-15)33(2,30)31/h3-7,10-12H,8-9H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27).
What are the key properties of N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 59262712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).