1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C18H19N5O3S — CID 16535952

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H19N5O3S/c1-10-16(12(3)24)11(2)19-17(10)14(25)9-27-18-20-21-22-23(18)13-7-5-6-8-15(13)26-4/h5-8,19H,9H2,1-4H3
InChIKeyRMIVTMPPQRASGW-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.79
Rot. Bonds7

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 16535952) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID16535952
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H19N5O3S/c1-10-16(12(3)24)11(2)19-17(10)14(25)9-27-18-20-21-22-23(18)13-7-5-6-8-15(13)26-4/h5-8,19H,9H2,1-4H3
InChIKeyRMIVTMPPQRASGW-UHFFFAOYSA-N
XLogP2.79
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 16535952) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccccc1-n1nnnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is RMIVTMPPQRASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10-16(12(3)24)11(2)19-17(10)14(25)9-27-18-20-21-22-23(18)13-7-5-6-8-15(13)26-4/h5-8,19H,9H2,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 385.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 16535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).