N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C22H25N3O3S2 — CID 1429634

IUPACN-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc(OC)c1
InChIInChI=1S/C22H25N3O3S2/c1-12-5-6-17-18(7-12)30-22-20(17)21(23-13(2)24-22)29-11-19(26)25-14-8-15(27-3)10-16(9-14)28-4/h8-10,12H,5-7,11H2,1-4H3,(H,25,26)/t12-/m0/s1
InChIKeyLSJFMISQAYUBSK-LBPRGKRZSA-N
MW443.59 g/mol
LogP4.87
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 1429634) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID1429634
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc(OC)c1
InChIInChI=1S/C22H25N3O3S2/c1-12-5-6-17-18(7-12)30-22-20(17)21(23-13(2)24-22)29-11-19(26)25-14-8-15(27-3)10-16(9-14)28-4/h8-10,12H,5-7,11H2,1-4H3,(H,25,26)/t12-/m0/s1
InChIKeyLSJFMISQAYUBSK-LBPRGKRZSA-N
XLogP4.87
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide with MolForge

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Related Compounds

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
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
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
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-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1466696
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
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
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
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
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 44640959

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is LSJFMISQAYUBSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-12-5-6-17-18(7-12)30-22-20(17)21(23-13(2)24-22)29-11-19(26)25-14-8-15(27-3)10-16(9-14)28-4/h8-10,12H,5-7,11H2,1-4H3,(H,25,26)/t12-/m0/s1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 1429634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).