N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide

C18H18N4O3S — CID 169187173

IUPACN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
SMILESC#CCn1c(=O)n(NC(=O)C=C)c(=O)c2cc(SNC3(C)CC3)ccc21
InChIInChI=1S/C18H18N4O3S/c1-4-10-21-14-7-6-12(26-20-18(3)8-9-18)11-13(14)16(24)22(17(21)25)19-15(23)5-2/h1,5-7,11,20H,2,8-10H2,3H3,(H,19,23)
InChIKeyRZGOZZANBCDNLG-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.20
Rot. Bonds6

About N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide

N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide (PubChem CID 169187173) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
PubChem CID169187173
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
SMILESC#CCn1c(=O)n(NC(=O)C=C)c(=O)c2cc(SNC3(C)CC3)ccc21
InChIInChI=1S/C18H18N4O3S/c1-4-10-21-14-7-6-12(26-20-18(3)8-9-18)11-13(14)16(24)22(17(21)25)19-15(23)5-2/h1,5-7,11,20H,2,8-10H2,3H3,(H,19,23)
InChIKeyRZGOZZANBCDNLG-UHFFFAOYSA-N
XLogP1.20
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide?
The IUPAC name of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide (CID 169187173) is N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide?
The canonical SMILES for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide is C#CCn1c(=O)n(NC(=O)C=C)c(=O)c2cc(SNC3(C)CC3)ccc21.
What is the InChIKey of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide?
The InChIKey is RZGOZZANBCDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-4-10-21-14-7-6-12(26-20-18(3)8-9-18)11-13(14)16(24)22(17(21)25)19-15(23)5-2/h1,5-7,11,20H,2,8-10H2,3H3,(H,19,23).
What are the key properties of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide?
N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide has a molecular weight of 370.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide is sourced from PubChem (CID 169187173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).