[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate

C31H30N2O3S — CID 41339297

IUPAC[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
SMILESCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1
InChIInChI=1S/C31H30N2O3S/c1-31(2,3)20-13-16-24-25(17-20)37-29-26(24)28(34)32-27(33-29)19-11-14-21(15-12-19)36-30(35)23-10-6-8-18-7-4-5-9-22(18)23/h4-12,14-15,20,27,33H,13,16-17H2,1-3H3,(H,32,34)/t20-,27+/m0/s1
InChIKeyDIGJVGUQDZGHFV-CCLHPLFOSA-N
MW510.66 g/mol
LogP7.13
Rot. Bonds3

About [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate

[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate (PubChem CID 41339297) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
PubChem CID41339297
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Name[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
SMILESCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1
InChIInChI=1S/C31H30N2O3S/c1-31(2,3)20-13-16-24-25(17-20)37-29-26(24)28(34)32-27(33-29)19-11-14-21(15-12-19)36-30(35)23-10-6-8-18-7-4-5-9-22(18)23/h4-12,14-15,20,27,33H,13,16-17H2,1-3H3,(H,32,34)/t20-,27+/m0/s1
InChIKeyDIGJVGUQDZGHFV-CCLHPLFOSA-N
XLogP7.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 41339328
[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
CID 26875780
ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3775033
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801649
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 26876346
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 98279021
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-methoxybenzoate
CID 26876467
[4-[(2S,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 27523799
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
[3-[(2S,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] benzoate
CID 40873521
[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 7287832

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate (CID 41339297) is [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate is CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1.
What is the InChIKey of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate?
The InChIKey is DIGJVGUQDZGHFV-CCLHPLFOSA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-31(2,3)20-13-16-24-25(17-20)37-29-26(24)28(34)32-27(33-29)19-11-14-21(15-12-19)36-30(35)23-10-6-8-18-7-4-5-9-22(18)23/h4-12,14-15,20,27,33H,13,16-17H2,1-3H3,(H,32,34)/t20-,27+/m0/s1.
What are the key properties of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate?
[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 7.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 41339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).