(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H19ClN2O4S — CID 1002032

IUPAC(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)O)c2C#N)CO1
InChIInChI=1S/C18H19ClN2O4S/c1-18(2)6-12-13(7-20)16(26-14(12)8-25-18)21-15(22)11-5-9(19)3-4-10(11)17(23)24/h3,10-11H,4-6,8H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-/m1/s1
InChIKeyRNRTXPUGQROPJP-GHMZBOCLSA-N
MW394.88 g/mol
LogP3.64
Rot. Bonds3

About (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1002032) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1002032
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)O)c2C#N)CO1
InChIInChI=1S/C18H19ClN2O4S/c1-18(2)6-12-13(7-20)16(26-14(12)8-25-18)21-15(22)11-5-9(19)3-4-10(11)17(23)24/h3,10-11H,4-6,8H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-/m1/s1
InChIKeyRNRTXPUGQROPJP-GHMZBOCLSA-N
XLogP3.64
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7310258
(1R,6R)-4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1071975
(1R,6R)-4-chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802893
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 5217689
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
CID 7381114
1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
CID 1130541
N-(3-cyano-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)propanamide
CID 2965288
2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
CID 25249118
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1002032) is (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)O)c2C#N)CO1.
What is the InChIKey of (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RNRTXPUGQROPJP-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-18(2)6-12-13(7-20)16(26-14(12)8-25-18)21-15(22)11-5-9(19)3-4-10(11)17(23)24/h3,10-11H,4-6,8H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 394.88 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1002032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).