N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide

C24H22N2O3S — CID 9120308

IUPACN-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide
SMILESO=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C24H22N2O3S/c27-23(26-21-14-15-30-22-9-5-4-8-20(21)22)16-25-24(28)17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,21H,14-16H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeySMGVKMNWCCXMPZ-NRFANRHFSA-N
MW418.52 g/mol
LogP4.56
Rot. Bonds6

About N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide

N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide (PubChem CID 9120308) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide
PubChem CID9120308
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC NameN-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide
SMILESO=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C24H22N2O3S/c27-23(26-21-14-15-30-22-9-5-4-8-20(21)22)16-25-24(28)17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,21H,14-16H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeySMGVKMNWCCXMPZ-NRFANRHFSA-N
XLogP4.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide with MolForge

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Related Compounds

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 4270506
4-ethoxy-N-[2-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]benzamide
CID 26958948
2-(4-chlorophenoxy)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 7678588
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 42945211
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 40703234
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(3-methylphenoxy)acetamide
CID 18193172
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
4-[(4-methoxyphenyl)sulfonylamino]-N-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]benzamide
CID 41080998
N-(cyclopropylmethyl)-2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)acetamide
CID 75483868

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide?
The IUPAC name of N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide (CID 9120308) is N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide is O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)N[C@H]1CCSc2ccccc21.
What is the InChIKey of N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide?
The InChIKey is SMGVKMNWCCXMPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-23(26-21-14-15-30-22-9-5-4-8-20(21)22)16-25-24(28)17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,21H,14-16H2,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide?
N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide has a molecular weight of 418.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-4-phenoxybenzamide is sourced from PubChem (CID 9120308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).