1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C24H23N5O4S2 — CID 71072469

IUPAC1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3cnc4cc(NCC5CC5)ccc4c3=O)cc2)s1
InChIInChI=1S/C24H23N5O4S2/c1-15-2-11-22(34-15)35(32,33)28-24(31)27-17-5-8-19(9-6-17)29-14-26-21-12-18(25-13-16-3-4-16)7-10-20(21)23(29)30/h2,5-12,14,16,25H,3-4,13H2,1H3,(H2,27,28,31)
InChIKeyZUOJVIWEQJJYTP-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.09
Rot. Bonds7

About 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 71072469) has the molecular formula C24H23N5O4S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID71072469
Molecular FormulaC24H23N5O4S2
Molecular Weight509.61 g/mol
Exact Mass509.12
IUPAC Name1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3cnc4cc(NCC5CC5)ccc4c3=O)cc2)s1
InChIInChI=1S/C24H23N5O4S2/c1-15-2-11-22(34-15)35(32,33)28-24(31)27-17-5-8-19(9-6-17)29-14-26-21-12-18(25-13-16-3-4-16)7-10-20(21)23(29)30/h2,5-12,14,16,25H,3-4,13H2,1H3,(H2,27,28,31)
InChIKeyZUOJVIWEQJJYTP-UHFFFAOYSA-N
XLogP4.09
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 71072469) is 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3cnc4cc(NCC5CC5)ccc4c3=O)cc2)s1.
What is the InChIKey of 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is ZUOJVIWEQJJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S2/c1-15-2-11-22(34-15)35(32,33)28-24(31)27-17-5-8-19(9-6-17)29-14-26-21-12-18(25-13-16-3-4-16)7-10-20(21)23(29)30/h2,5-12,14,16,25H,3-4,13H2,1H3,(H2,27,28,31).
What are the key properties of 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 509.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 71072469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).