(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione

C16H16N2O3S — CID 1240508

IUPAC(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1[nH][nH]c(=O)c1[C@@H]2c1cccs1
InChIInChI=1S/C16H16N2O3S/c1-16(2)6-8(19)11-9(7-16)21-15-13(14(20)17-18-15)12(11)10-4-3-5-22-10/h3-5,12H,6-7H2,1-2H3,(H2,17,18,20)/t12-/m1/s1
InChIKeyQPYDQSQGXDABNV-GFCCVEGCSA-N
MW316.38 g/mol
LogP2.93
Rot. Bonds1

About (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione

(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione (PubChem CID 1240508) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione
PubChem CID1240508
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1[nH][nH]c(=O)c1[C@@H]2c1cccs1
InChIInChI=1S/C16H16N2O3S/c1-16(2)6-8(19)11-9(7-16)21-15-13(14(20)17-18-15)12(11)10-4-3-5-22-10/h3-5,12H,6-7H2,1-2H3,(H2,17,18,20)/t12-/m1/s1
InChIKeyQPYDQSQGXDABNV-GFCCVEGCSA-N
XLogP2.93
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione (CID 1240508) is (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione is CC1(C)CC(=O)C2=C(C1)Oc1[nH][nH]c(=O)c1[C@@H]2c1cccs1.
What is the InChIKey of (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione?
The InChIKey is QPYDQSQGXDABNV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-16(2)6-8(19)11-9(7-16)21-15-13(14(20)17-18-15)12(11)10-4-3-5-22-10/h3-5,12H,6-7H2,1-2H3,(H2,17,18,20)/t12-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione?
(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione has a molecular weight of 316.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione is sourced from PubChem (CID 1240508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).