3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide

C20H22FNO3S — CID 26468911

IUPAC3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESCOc1ccc(CCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC
InChIInChI=1S/C20H22FNO3S/c1-24-17-6-3-13(11-18(17)25-2)4-8-20(23)22-16-9-10-26-19-7-5-14(21)12-15(16)19/h3,5-7,11-12,16H,4,8-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyTZUWUUJZTDHHFZ-MRXNPFEDSA-N
MW375.47 g/mol
LogP4.13
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide

3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide (PubChem CID 26468911) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
PubChem CID26468911
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESCOc1ccc(CCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC
InChIInChI=1S/C20H22FNO3S/c1-24-17-6-3-13(11-18(17)25-2)4-8-20(23)22-16-9-10-26-19-7-5-14(21)12-15(16)19/h3,5-7,11-12,16H,4,8-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyTZUWUUJZTDHHFZ-MRXNPFEDSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methoxyphenyl)propanamide
CID 24543199
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4826101
4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
CID 24509572
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide (CID 26468911) is 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide is COc1ccc(CCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The InChIKey is TZUWUUJZTDHHFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-24-17-6-3-13(11-18(17)25-2)4-8-20(23)22-16-9-10-26-19-7-5-14(21)12-15(16)19/h3,5-7,11-12,16H,4,8-10H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide has a molecular weight of 375.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide is sourced from PubChem (CID 26468911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).