N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

C17H23N3O2S2 — CID 5192174

IUPACN-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESCC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C17H23N3O2S2/c1-11-5-2-3-6-12(11)18-14(21)7-4-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyOYDPYXOQZFRZMQ-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.60
Rot. Bonds5

About N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (PubChem CID 5192174) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
PubChem CID5192174
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC NameN-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESCC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C17H23N3O2S2/c1-11-5-2-3-6-12(11)18-14(21)7-4-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyOYDPYXOQZFRZMQ-UHFFFAOYSA-N
XLogP3.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The IUPAC name of N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (CID 5192174) is N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The canonical SMILES for N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The InChIKey is OYDPYXOQZFRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-11-5-2-3-6-12(11)18-14(21)7-4-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,19,23).
What are the key properties of N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide has a molecular weight of 365.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is sourced from PubChem (CID 5192174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).