N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

C17H18N4O3S — CID 169187350

IUPACN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCC1(NSc2ccc3[nH]c(=O)n(NC(=O)C45CC4C5)c(=O)c3c2)CC1
InChIInChI=1S/C17H18N4O3S/c1-16(4-5-16)20-25-10-2-3-12-11(6-10)13(22)21(15(24)18-12)19-14(23)17-7-9(17)8-17/h2-3,6,9,20H,4-5,7-8H2,1H3,(H,18,24)(H,19,23)
InChIKeyJHDQZQBNJIKPNC-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.32
Rot. Bonds5

About N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 169187350) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
PubChem CID169187350
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCC1(NSc2ccc3[nH]c(=O)n(NC(=O)C45CC4C5)c(=O)c3c2)CC1
InChIInChI=1S/C17H18N4O3S/c1-16(4-5-16)20-25-10-2-3-12-11(6-10)13(22)21(15(24)18-12)19-14(23)17-7-9(17)8-17/h2-3,6,9,20H,4-5,7-8H2,1H3,(H,18,24)(H,19,23)
InChIKeyJHDQZQBNJIKPNC-UHFFFAOYSA-N
XLogP1.32
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_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-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The IUPAC name of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (CID 169187350) is N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.
What is the SMILES notation for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The canonical SMILES for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is CC1(NSc2ccc3[nH]c(=O)n(NC(=O)C45CC4C5)c(=O)c3c2)CC1.
What is the InChIKey of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The InChIKey is JHDQZQBNJIKPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-16(4-5-16)20-25-10-2-3-12-11(6-10)13(22)21(15(24)18-12)19-14(23)17-7-9(17)8-17/h2-3,6,9,20H,4-5,7-8H2,1H3,(H,18,24)(H,19,23).
What are the key properties of N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1H-quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 169187350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).