1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone

C25H25N5O2S — CID 59262607

IUPAC1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cc(C)cc(C)c5)nc43)s2)CC1
InChIInChI=1S/C25H25N5O2S/c1-15-10-16(2)12-19(11-15)27-25-26-14-18-4-5-21-20(23(18)28-25)13-22(33-21)24(32)30-8-6-29(7-9-30)17(3)31/h4-5,10-14H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyLDPZQMKJNDFSLW-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.51
Rot. Bonds3

About 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone (PubChem CID 59262607) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone
PubChem CID59262607
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cc(C)cc(C)c5)nc43)s2)CC1
InChIInChI=1S/C25H25N5O2S/c1-15-10-16(2)12-19(11-15)27-25-26-14-18-4-5-21-20(23(18)28-25)13-22(33-21)24(32)30-8-6-29(7-9-30)17(3)31/h4-5,10-14H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyLDPZQMKJNDFSLW-UHFFFAOYSA-N
XLogP4.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone (CID 59262607) is 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cc(C)cc(C)c5)nc43)s2)CC1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is LDPZQMKJNDFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-10-16(2)12-19(11-15)27-25-26-14-18-4-5-21-20(23(18)28-25)13-22(33-21)24(32)30-8-6-29(7-9-30)17(3)31/h4-5,10-14H,6-9H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 459.58 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59262607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).