(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C24H28N4O3S — CID 124636170

IUPAC(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)CO2
InChIInChI=1S/C24H28N4O3S/c1-28(2)8-9-32-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)31-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
InChIKeyVEPGVYYDJVWFCK-SFHVURJKSA-N
MW452.58 g/mol
LogP3.93
Rot. Bonds8

About (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 124636170) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID124636170
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)CO2
InChIInChI=1S/C24H28N4O3S/c1-28(2)8-9-32-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)31-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
InChIKeyVEPGVYYDJVWFCK-SFHVURJKSA-N
XLogP3.93
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108
6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 117075857
(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770
(3S)-6-methoxy-N-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566182
6-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 117076137
(3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566168
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
CID 123423770
(3S)-6-methoxy-N-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566120
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 124636170) is (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)CO2.
What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VEPGVYYDJVWFCK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-28(2)8-9-32-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)31-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 124636170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).