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

C22H24ClN3O3S — CID 41436534

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H24ClN3O3S/c1-26(12-13-11-14(23)7-8-16(13)29-2)19(27)10-9-18-24-21(28)20-15-5-3-4-6-17(15)30-22(20)25-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,24,25,28)
InChIKeyIRSPXWFSIGBPQD-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.12
Rot. Bonds6

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

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 41436534) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID41436534
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H24ClN3O3S/c1-26(12-13-11-14(23)7-8-16(13)29-2)19(27)10-9-18-24-21(28)20-15-5-3-4-6-17(15)30-22(20)25-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,24,25,28)
InChIKeyIRSPXWFSIGBPQD-UHFFFAOYSA-N
XLogP4.12
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86932668
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24594628
10-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 9023179
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966171
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 47988126
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 38010297
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595135
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 41436534) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is COc1ccc(Cl)cc1CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is IRSPXWFSIGBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-26(12-13-11-14(23)7-8-16(13)29-2)19(27)10-9-18-24-21(28)20-15-5-3-4-6-17(15)30-22(20)25-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,24,25,28).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 445.97 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 41436534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).