methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate

C18H15ClF2N2O3S — CID 139340173

IUPACmethyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCSc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C18H15ClF2N2O3S/c1-26-18(25)23-14-6-7-27-16-10(3-5-13(21)15(14)16)17(24)22-9-2-4-12(20)11(19)8-9/h2-5,8,14H,6-7H2,1H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyAHHUHGRYPDMJNS-AWEZNQCLSA-N
MW412.85 g/mol
LogP4.76
Rot. Bonds3

About methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate

methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate (PubChem CID 139340173) has the molecular formula C18H15ClF2N2O3S and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
PubChem CID139340173
Molecular FormulaC18H15ClF2N2O3S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Namemethyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCSc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C18H15ClF2N2O3S/c1-26-18(25)23-14-6-7-27-16-10(3-5-13(21)15(14)16)17(24)22-9-2-4-12(20)11(19)8-9/h2-5,8,14H,6-7H2,1H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyAHHUHGRYPDMJNS-AWEZNQCLSA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146425392
N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 135337386
methyl N-[(1R,2R)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433551
4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
CID 170305206
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The IUPAC name of methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate (CID 139340173) is methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate.
What is the SMILES notation for methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The canonical SMILES for methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate is COC(=O)N[C@H]1CCSc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The InChIKey is AHHUHGRYPDMJNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3S/c1-26-18(25)23-14-6-7-27-16-10(3-5-13(21)15(14)16)17(24)22-9-2-4-12(20)11(19)8-9/h2-5,8,14H,6-7H2,1H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate has a molecular weight of 412.85 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate is sourced from PubChem (CID 139340173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).