N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

C18H24N4O3S2 — CID 4230092

IUPACN-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C18H24N4O3S2/c1-11(23)19-7-8-20-16(24)13-4-2-12(3-5-13)10-22-17(25)15-14(6-9-27-15)21-18(22)26/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,19,23)(H,20,24)(H,21,26)
InChIKeyXMTYTHZSSQGCRB-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.18
Rot. Bonds6

About N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 4230092) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID4230092
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C18H24N4O3S2/c1-11(23)19-7-8-20-16(24)13-4-2-12(3-5-13)10-22-17(25)15-14(6-9-27-15)21-18(22)26/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,19,23)(H,20,24)(H,21,26)
InChIKeyXMTYTHZSSQGCRB-UHFFFAOYSA-N
XLogP2.18
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 3565595
N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 126479241
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3435276
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide
CID 41434803
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide
CID 15995107
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 46341712
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 3266876
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747
3-(cyclohexylmethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686607

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (CID 4230092) is N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is CC(=O)NCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is XMTYTHZSSQGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-11(23)19-7-8-20-16(24)13-4-2-12(3-5-13)10-22-17(25)15-14(6-9-27-15)21-18(22)26/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,19,23)(H,20,24)(H,21,26).
What are the key properties of N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).