6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide

C25H31ClN4O4S — CID 15989109

IUPAC6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide
SMILESCCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIInChI=1S/C25H31ClN4O4S/c1-3-17(2)28-22(32)16-30-20-12-14-35-23(20)24(33)29(25(30)34)13-8-4-5-11-21(31)27-15-18-9-6-7-10-19(18)26/h6-7,9-10,12,14,17H,3-5,8,11,13,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMSBAYHIITMNUGA-UHFFFAOYSA-N
MW519.07 g/mol
LogP3.67
Rot. Bonds12

About 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide

6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide (PubChem CID 15989109) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide
PubChem CID15989109
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide
SMILESCCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIInChI=1S/C25H31ClN4O4S/c1-3-17(2)28-22(32)16-30-20-12-14-35-23(20)24(33)29(25(30)34)13-8-4-5-11-21(31)27-15-18-9-6-7-10-19(18)26/h6-7,9-10,12,14,17H,3-5,8,11,13,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMSBAYHIITMNUGA-UHFFFAOYSA-N
XLogP3.67
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide?
The IUPAC name of 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide (CID 15989109) is 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide.
What is the SMILES notation for 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide?
The canonical SMILES for 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide is CCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21.
What is the InChIKey of 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide?
The InChIKey is MSBAYHIITMNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-3-17(2)28-22(32)16-30-20-12-14-35-23(20)24(33)29(25(30)34)13-8-4-5-11-21(31)27-15-18-9-6-7-10-19(18)26/h6-7,9-10,12,14,17H,3-5,8,11,13,15-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide?
6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide has a molecular weight of 519.07 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]hexanamide is sourced from PubChem (CID 15989109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).