9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide

C38H39N3O3S — CID 163987535

IUPAC9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
SMILESCOc1ccc(CCNC(=O)C2(CCCCCSC3=NC(O)C=C(c4ccccc4)N3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H39N3O3S/c1-44-29-20-18-27(19-21-29)22-24-39-36(43)38(32-16-8-6-14-30(32)31-15-7-9-17-33(31)38)23-10-3-11-25-45-37-40-34(26-35(42)41-37)28-12-4-2-5-13-28/h2,4-9,12-21,26,35,42H,3,10-11,22-25H2,1H3,(H,39,43)(H,40,41)
InChIKeyTXRABLOGNVFUKY-UHFFFAOYSA-N
MW617.82 g/mol
LogP6.93
Rot. Bonds12

About 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide

9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide (PubChem CID 163987535) has the molecular formula C38H39N3O3S and a molecular weight of 617.82 g/mol. Its IUPAC name is 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
PubChem CID163987535
Molecular FormulaC38H39N3O3S
Molecular Weight617.82 g/mol
Exact Mass617.27
IUPAC Name9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
SMILESCOc1ccc(CCNC(=O)C2(CCCCCSC3=NC(O)C=C(c4ccccc4)N3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H39N3O3S/c1-44-29-20-18-27(19-21-29)22-24-39-36(43)38(32-16-8-6-14-30(32)31-15-7-9-17-33(31)38)23-10-3-11-25-45-37-40-34(26-35(42)41-37)28-12-4-2-5-13-28/h2,4-9,12-21,26,35,42H,3,10-11,22-25H2,1H3,(H,39,43)(H,40,41)
InChIKeyTXRABLOGNVFUKY-UHFFFAOYSA-N
XLogP6.93
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
CID 22891313
N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide
CID 22891493
N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide
CID 22891492
9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide
CID 22891311
9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891248
9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576846
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
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1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?
The IUPAC name of 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide (CID 163987535) is 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide is COc1ccc(CCNC(=O)C2(CCCCCSC3=NC(O)C=C(c4ccccc4)N3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?
The InChIKey is TXRABLOGNVFUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O3S/c1-44-29-20-18-27(19-21-29)22-24-39-36(43)38(32-16-8-6-14-30(32)31-15-7-9-17-33(31)38)23-10-3-11-25-45-37-40-34(26-35(42)41-37)28-12-4-2-5-13-28/h2,4-9,12-21,26,35,42H,3,10-11,22-25H2,1H3,(H,39,43)(H,40,41).
What are the key properties of 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?
9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide has a molecular weight of 617.82 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide is sourced from PubChem (CID 163987535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).