1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone

C25H25N5O4S2 — CID 59262748

IUPAC1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C25H25N5O4S2/c1-16(31)29-9-4-10-30(12-11-29)24(32)22-14-20-21(35-22)8-7-17-15-26-25(28-23(17)20)27-18-5-3-6-19(13-18)36(2,33)34/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27,28)
InChIKeyUIQSTPBPCBMYCZ-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 59262748) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID59262748
Molecular FormulaC25H25N5O4S2
Molecular Weight523.64 g/mol
Exact Mass523.13
IUPAC Name1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C25H25N5O4S2/c1-16(31)29-9-4-10-30(12-11-29)24(32)22-14-20-21(35-22)8-7-17-15-26-25(28-23(17)20)27-18-5-3-6-19(13-18)36(2,33)34/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27,28)
InChIKeyUIQSTPBPCBMYCZ-UHFFFAOYSA-N
XLogP3.69
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 59262748) is 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is UIQSTPBPCBMYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-16(31)29-9-4-10-30(12-11-29)24(32)22-14-20-21(35-22)8-7-17-15-26-25(28-23(17)20)27-18-5-3-6-19(13-18)36(2,33)34/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 523.64 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 59262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).