N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H18ClN3O2S — CID 98287820

IUPACN-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-24-19(26)15-9-6-13(10-16(15)22-20(24)27)18(25)23-17(11-2-3-11)12-4-7-14(21)8-5-12/h4-11,17H,2-3H2,1H3,(H,22,27)(H,23,25)/t17-/m1/s1
InChIKeyHALXJZFLQAEMJE-QGZVFWFLSA-N
MW399.90 g/mol
LogP4.13
Rot. Bonds4

About N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 98287820) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID98287820
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-24-19(26)15-9-6-13(10-16(15)22-20(24)27)18(25)23-17(11-2-3-11)12-4-7-14(21)8-5-12/h4-11,17H,2-3H2,1H3,(H,22,27)(H,23,25)/t17-/m1/s1
InChIKeyHALXJZFLQAEMJE-QGZVFWFLSA-N
XLogP4.13
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 98287820) is N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)ccc2c1=O.
What is the InChIKey of N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is HALXJZFLQAEMJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-24-19(26)15-9-6-13(10-16(15)22-20(24)27)18(25)23-17(11-2-3-11)12-4-7-14(21)8-5-12/h4-11,17H,2-3H2,1H3,(H,22,27)(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 98287820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).