N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C28H27ClN4O6S — CID 15989127

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27ClN4O6S/c29-19-5-4-6-20(14-19)31-25(35)16-33-21-10-12-40-26(21)27(36)32(28(33)37)11-3-1-2-7-24(34)30-15-18-8-9-22-23(13-18)39-17-38-22/h4-6,8-10,12-14H,1-3,7,11,15-17H2,(H,30,34)(H,31,35)
InChIKeyWSKMNDAKLBHAKO-UHFFFAOYSA-N
MW583.07 g/mol
LogP4.12
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 15989127) has the molecular formula C28H27ClN4O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID15989127
Molecular FormulaC28H27ClN4O6S
Molecular Weight583.07 g/mol
Exact Mass582.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27ClN4O6S/c29-19-5-4-6-20(14-19)31-25(35)16-33-21-10-12-40-26(21)27(36)32(28(33)37)11-3-1-2-7-24(34)30-15-18-8-9-22-23(13-18)39-17-38-22/h4-6,8-10,12-14H,1-3,7,11,15-17H2,(H,30,34)(H,31,35)
InChIKeyWSKMNDAKLBHAKO-UHFFFAOYSA-N
XLogP4.12
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 15989127) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is WSKMNDAKLBHAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O6S/c29-19-5-4-6-20(14-19)31-25(35)16-33-21-10-12-40-26(21)27(36)32(28(33)37)11-3-1-2-7-24(34)30-15-18-8-9-22-23(13-18)39-17-38-22/h4-6,8-10,12-14H,1-3,7,11,15-17H2,(H,30,34)(H,31,35).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 583.07 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 15989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).