N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide

C24H23N5O4S2 — CID 59262743

IUPACN-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C1
InChIInChI=1S/C24H23N5O4S2/c1-14(30)26-17-8-9-29(13-17)23(31)21-11-19-20(34-21)7-6-15-12-25-24(28-22(15)19)27-16-4-3-5-18(10-16)35(2,32)33/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyGOAMMMOXGOJZEU-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.34
Rot. Bonds5

About N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide

N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 59262743) has the molecular formula C24H23N5O4S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID59262743
Molecular FormulaC24H23N5O4S2
Molecular Weight509.61 g/mol
Exact Mass509.12
IUPAC NameN-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C1
InChIInChI=1S/C24H23N5O4S2/c1-14(30)26-17-8-9-29(13-17)23(31)21-11-19-20(34-21)7-6-15-12-25-24(28-22(15)19)27-16-4-3-5-18(10-16)35(2,32)33/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyGOAMMMOXGOJZEU-UHFFFAOYSA-N
XLogP3.34
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide (CID 59262743) is N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)C1.
What is the InChIKey of N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is GOAMMMOXGOJZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S2/c1-14(30)26-17-8-9-29(13-17)23(31)21-11-19-20(34-21)7-6-15-12-25-24(28-22(15)19)27-16-4-3-5-18(10-16)35(2,32)33/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide?
N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59262743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).