3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide

C26H33N3O4S — CID 92719549

IUPAC3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(OC)c(CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)16-6-8-18-20(13-16)34-25-23(18)24(31)28-21(29-25)10-11-22(30)27-14-15-12-17(32-4)7-9-19(15)33-5/h7,9,12,16H,6,8,10-11,13-14H2,1-5H3,(H,27,30)(H,28,29,31)/t16-/m0/s1
InChIKeyRDINMXZRHPTNMF-INIZCTEOSA-N
MW483.63 g/mol
LogP4.40
Rot. Bonds7

About 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide

3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide (PubChem CID 92719549) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide
PubChem CID92719549
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(OC)c(CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)16-6-8-18-20(13-16)34-25-23(18)24(31)28-21(29-25)10-11-22(30)27-14-15-12-17(32-4)7-9-19(15)33-5/h7,9,12,16H,6,8,10-11,13-14H2,1-5H3,(H,27,30)(H,28,29,31)/t16-/m0/s1
InChIKeyRDINMXZRHPTNMF-INIZCTEOSA-N
XLogP4.40
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 92719503
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 20930491
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 50763557
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
CID 20930485
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide
CID 46287844
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92746042
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92887807

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide (CID 92719549) is 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide is COc1ccc(OC)c(CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)c1.
What is the InChIKey of 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The InChIKey is RDINMXZRHPTNMF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-26(2,3)16-6-8-18-20(13-16)34-25-23(18)24(31)28-21(29-25)10-11-22(30)27-14-15-12-17(32-4)7-9-19(15)33-5/h7,9,12,16H,6,8,10-11,13-14H2,1-5H3,(H,27,30)(H,28,29,31)/t16-/m0/s1.
What are the key properties of 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide has a molecular weight of 483.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 92719549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).