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

C26H28N4O3S — CID 92666890

IUPAC5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H]4CCCc5ccccc54)c(=S)[nH]c3c2c1
InChIInChI=1S/C26H28N4O3S/c1-33-17-12-13-21-19(15-17)23-24(28-21)25(32)30(26(34)29-23)14-5-4-11-22(31)27-20-10-6-8-16-7-2-3-9-18(16)20/h2-3,7,9,12-13,15,20,28H,4-6,8,10-11,14H2,1H3,(H,27,31)(H,29,34)/t20-/m0/s1
InChIKeyNSAUOYYLSGBCAV-FQEVSTJZSA-N
MW476.60 g/mol
LogP4.91
Rot. Bonds7

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

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (PubChem CID 92666890) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.

Molecular Properties

Compound Name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
PubChem CID92666890
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H]4CCCc5ccccc54)c(=S)[nH]c3c2c1
InChIInChI=1S/C26H28N4O3S/c1-33-17-12-13-21-19(15-17)23-24(28-21)25(32)30(26(34)29-23)14-5-4-11-22(31)27-20-10-6-8-16-7-2-3-9-18(16)20/h2-3,7,9,12-13,15,20,28H,4-6,8,10-11,14H2,1H3,(H,27,31)(H,29,34)/t20-/m0/s1
InChIKeyNSAUOYYLSGBCAV-FQEVSTJZSA-N
XLogP4.91
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
CID 92666888
8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46258078
8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46257701
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17415768
6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021
N-[(4-chlorophenyl)methyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 46257878
N-[(1S)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666839
N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666840
N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
CID 126458339
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 46257854

Frequently Asked Questions

What is the IUPAC name of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The IUPAC name of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (CID 92666890) is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.
What is the SMILES notation for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The canonical SMILES for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H]4CCCc5ccccc54)c(=S)[nH]c3c2c1.
What is the InChIKey of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
The InChIKey is NSAUOYYLSGBCAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-33-17-12-13-21-19(15-17)23-24(28-21)25(32)30(26(34)29-23)14-5-4-11-22(31)27-20-10-6-8-16-7-2-3-9-18(16)20/h2-3,7,9,12-13,15,20,28H,4-6,8,10-11,14H2,1H3,(H,27,31)(H,29,34)/t20-/m0/s1.
What are the key properties of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide has a molecular weight of 476.60 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is sourced from PubChem (CID 92666890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).