2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

C23H25N3O5S2 — CID 3200175

IUPAC2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC
InChIInChI=1S/C23H25N3O5S2/c1-11-5-6-13-18(7-11)33-22-20(13)21(24-12(2)25-22)32-10-19(27)26-15-9-17(31-4)16(30-3)8-14(15)23(28)29/h8-9,11H,5-7,10H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyBVEYVMOYIWOLPO-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.57
Rot. Bonds7

About 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 3200175) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID3200175
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC
InChIInChI=1S/C23H25N3O5S2/c1-11-5-6-13-18(7-11)33-22-20(13)21(24-12(2)25-22)32-10-19(27)26-15-9-17(31-4)16(30-3)8-14(15)23(28)29/h8-9,11H,5-7,10H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyBVEYVMOYIWOLPO-UHFFFAOYSA-N
XLogP4.57
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3200205
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1466696
N-(2,5-dimethoxyphenyl)-2-[[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1465316
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
N-(1,3-benzodioxol-5-yl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429584
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1429578
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429619
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 25411794
2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203788

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (CID 3200175) is 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is BVEYVMOYIWOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-11-5-6-13-18(7-11)33-22-20(13)21(24-12(2)25-22)32-10-19(27)26-15-9-17(31-4)16(30-3)8-14(15)23(28)29/h8-9,11H,5-7,10H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 487.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 3200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).