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

C21H21N5O3S2 — CID 70947182

IUPACN-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCNCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C21H21N5O3S2/c1-22-8-9-23-20(27)18-11-16-17(30-18)7-6-13-12-24-21(26-19(13)16)25-14-4-3-5-15(10-14)31(2,28)29/h3-7,10-12,22H,8-9H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJMFJYNACWMOVJV-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.94
Rot. Bonds7

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

N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 70947182) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID70947182
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCNCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1
InChIInChI=1S/C21H21N5O3S2/c1-22-8-9-23-20(27)18-11-16-17(30-18)7-6-13-12-24-21(26-19(13)16)25-14-4-3-5-15(10-14)31(2,28)29/h3-7,10-12,22H,8-9H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJMFJYNACWMOVJV-UHFFFAOYSA-N
XLogP2.94
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.94
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-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (CID 70947182) is N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is CNCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc32)s1.
What is the InChIKey of N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is JMFJYNACWMOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-22-8-9-23-20(27)18-11-16-17(30-18)7-6-13-12-24-21(26-19(13)16)25-14-4-3-5-15(10-14)31(2,28)29/h3-7,10-12,22H,8-9H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 70947182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).