N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide

C20H25N5O4S — CID 2135080

IUPACN-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCNC(C)=O)c(=S)[nH]c3c2c1
InChIInChI=1S/C20H25N5O4S/c1-12(26)21-8-9-22-16(27)5-3-4-10-25-19(28)18-17(24-20(25)30)14-11-13(29-2)6-7-15(14)23-18/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,21,26)(H,22,27)(H,24,30)
InChIKeyPEEAUEPWTGAEDJ-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.97
Rot. Bonds9

About N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide

N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide (PubChem CID 2135080) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
PubChem CID2135080
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCNC(C)=O)c(=S)[nH]c3c2c1
InChIInChI=1S/C20H25N5O4S/c1-12(26)21-8-9-22-16(27)5-3-4-10-25-19(28)18-17(24-20(25)30)14-11-13(29-2)6-7-15(14)23-18/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,21,26)(H,22,27)(H,24,30)
InChIKeyPEEAUEPWTGAEDJ-UHFFFAOYSA-N
XLogP1.97
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.97
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The IUPAC name of N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide (CID 2135080) is N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCNC(C)=O)c(=S)[nH]c3c2c1.
What is the InChIKey of N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The InChIKey is PEEAUEPWTGAEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-12(26)21-8-9-22-16(27)5-3-4-10-25-19(28)18-17(24-20(25)30)14-11-13(29-2)6-7-15(14)23-18/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,21,26)(H,22,27)(H,24,30).
What are the key properties of N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide has a molecular weight of 431.52 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide is sourced from PubChem (CID 2135080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).