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

C22H23N3O3S — CID 95305113

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C22H23N3O3S/c26-19(23-15-11-12-28-16-7-3-1-5-13(15)16)10-9-18-24-21(27)20-14-6-2-4-8-17(14)29-22(20)25-18/h1,3,5,7,15H,2,4,6,8-12H2,(H,23,26)(H,24,25,27)/t15-/m0/s1
InChIKeySXVHTKBQOVSRPF-HNNXBMFYSA-N
MW409.51 g/mol
LogP3.44
Rot. Bonds4

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

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 95305113) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID95305113
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C22H23N3O3S/c26-19(23-15-11-12-28-16-7-3-1-5-13(15)16)10-9-18-24-21(27)20-14-6-2-4-8-17(14)29-22(20)25-18/h1,3,5,7,15H,2,4,6,8-12H2,(H,23,26)(H,24,25,27)/t15-/m0/s1
InChIKeySXVHTKBQOVSRPF-HNNXBMFYSA-N
XLogP3.44
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 155945170
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711278
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135739396
N-[2-(oxolan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 55544773
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930450
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 43005069
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 95305113) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-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-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCOc2ccccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is SXVHTKBQOVSRPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-19(23-15-11-12-28-16-7-3-1-5-13(15)16)10-9-18-24-21(27)20-14-6-2-4-8-17(14)29-22(20)25-18/h1,3,5,7,15H,2,4,6,8-12H2,(H,23,26)(H,24,25,27)/t15-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 409.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 95305113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).