3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide

C23H22N6O4S2 — CID 59262641

IUPAC3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C23H22N6O4S2/c1-14(30)28-7-9-29(10-8-28)22(31)20-12-18-19(34-20)6-5-15-13-25-23(27-21(15)18)26-16-3-2-4-17(11-16)35(24,32)33/h2-6,11-13H,7-10H2,1H3,(H2,24,32,33)(H,25,26,27)
InChIKeyKYOQQDILIOYLKC-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.54
Rot. Bonds4

About 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide

3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 59262641) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID59262641
Molecular FormulaC23H22N6O4S2
Molecular Weight510.60 g/mol
Exact Mass510.11
IUPAC Name3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C23H22N6O4S2/c1-14(30)28-7-9-29(10-8-28)22(31)20-12-18-19(34-20)6-5-15-13-25-23(27-21(15)18)26-16-3-2-4-17(11-16)35(24,32)33/h2-6,11-13H,7-10H2,1H3,(H2,24,32,33)(H,25,26,27)
InChIKeyKYOQQDILIOYLKC-UHFFFAOYSA-N
XLogP2.54
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (CID 59262641) is 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is CC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is KYOQQDILIOYLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-14(30)28-7-9-29(10-8-28)22(31)20-12-18-19(34-20)6-5-15-13-25-23(27-21(15)18)26-16-3-2-4-17(11-16)35(24,32)33/h2-6,11-13H,7-10H2,1H3,(H2,24,32,33)(H,25,26,27).
What are the key properties of 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).