(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

C20H21N3O2S2 — CID 1093548

IUPAC(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(18(24)23-13-7-9-14(25-2)10-8-13)26-19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h7-12H,3-6H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyYGMJAEZZWWSJJM-LBPRGKRZSA-N
MW399.54 g/mol
LogP4.70
Rot. Bonds5

About (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (PubChem CID 1093548) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
PubChem CID1093548
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(18(24)23-13-7-9-14(25-2)10-8-13)26-19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h7-12H,3-6H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyYGMJAEZZWWSJJM-LBPRGKRZSA-N
XLogP4.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886161
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 5196938
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886167
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886910
1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
CID 10785411
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (CID 1093548) is (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is COc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The InChIKey is YGMJAEZZWWSJJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12(18(24)23-13-7-9-14(25-2)10-8-13)26-19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h7-12H,3-6H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide has a molecular weight of 399.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is sourced from PubChem (CID 1093548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).