2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one

C25H33NO3S2 — CID 143567055

IUPAC2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C45[C@]36CS2(=O)=O)C2CCCC2)s1
InChIInChI=1S/C25H33NO3S2/c1-15-9-10-19(30-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,25(17,21)22)14-31(26,28)29/h9-10,16-18H,5-8,11-14H2,1-4H3/t17?,18?,21?,22?,23?,24-,25?/m1/s1
InChIKeyQSKVWSYLQMNYGD-IHGNCTSMSA-N
MW459.68 g/mol
LogP4.87
Rot. Bonds3

About 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one

2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 143567055) has the molecular formula C25H33NO3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one
PubChem CID143567055
Molecular FormulaC25H33NO3S2
Molecular Weight459.68 g/mol
Exact Mass459.19
IUPAC Name2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C45[C@]36CS2(=O)=O)C2CCCC2)s1
InChIInChI=1S/C25H33NO3S2/c1-15-9-10-19(30-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,25(17,21)22)14-31(26,28)29/h9-10,16-18H,5-8,11-14H2,1-4H3/t17?,18?,21?,22?,23?,24-,25?/m1/s1
InChIKeyQSKVWSYLQMNYGD-IHGNCTSMSA-N
XLogP4.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one (CID 143567055) is 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C45[C@]36CS2(=O)=O)C2CCCC2)s1.
What is the InChIKey of 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is QSKVWSYLQMNYGD-IHGNCTSMSA-N. The full InChI is InChI=1S/C25H33NO3S2/c1-15-9-10-19(30-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,25(17,21)22)14-31(26,28)29/h9-10,16-18H,5-8,11-14H2,1-4H3/t17?,18?,21?,22?,23?,24-,25?/m1/s1.
What are the key properties of 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 459.68 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(2S,8R)-10,12-dimethyl-4,4-dioxo-4λ6-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl]-2-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 143567055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).