6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

C26H34N4O4S — CID 12006099

IUPAC6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIInChI=1S/C26H34N4O4S/c1-3-15-28(16-4-2)23(32)19-30-21-14-18-35-24(21)25(33)29(26(30)34)17-10-6-9-13-22(31)27-20-11-7-5-8-12-20/h5,7-8,11-12,14,18H,3-4,6,9-10,13,15-17,19H2,1-2H3,(H,27,31)
InChIKeyDMMHMBYZXFIUBJ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.07
Rot. Bonds13

About 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (PubChem CID 12006099) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
PubChem CID12006099
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIInChI=1S/C26H34N4O4S/c1-3-15-28(16-4-2)23(32)19-30-21-14-18-35-24(21)25(33)29(26(30)34)17-10-6-9-13-22(31)27-20-11-7-5-8-12-20/h5,7-8,11-12,14,18H,3-4,6,9-10,13,15-17,19H2,1-2H3,(H,27,31)
InChIKeyDMMHMBYZXFIUBJ-UHFFFAOYSA-N
XLogP4.07
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
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-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The IUPAC name of 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (CID 12006099) is 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.
What is the SMILES notation for 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The canonical SMILES for 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is CCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21.
What is the InChIKey of 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The InChIKey is DMMHMBYZXFIUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-3-15-28(16-4-2)23(32)19-30-21-14-18-35-24(21)25(33)29(26(30)34)17-10-6-9-13-22(31)27-20-11-7-5-8-12-20/h5,7-8,11-12,14,18H,3-4,6,9-10,13,15-17,19H2,1-2H3,(H,27,31).
What are the key properties of 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide has a molecular weight of 498.65 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 12006099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).