SARS-CoV-2 Mpro-IN-2

Name: SARS-CoV-2 Mpro-IN-2 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₀Cl₂N₄O₂S — CID 164946686

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1

InChIInChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1

InChIKeyXEFYJHCPILXFKJ-FQEVSTJZSA-N

MW475.40 g/mol

LogP4.10

Rot. Bonds5

About SARS-CoV-2 Mpro-IN-2

SARS-CoV-2 Mpro-IN-2 (PubChem CID 164946686) has the molecular formula C₂₂H₂₀Cl₂N₄O₂S and a molecular weight of 475.40 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name	SARS-CoV-2 Mpro-IN-2
PubChem CID	164946686
Molecular Formula	C₂₂H₂₀Cl₂N₄O₂S
Molecular Weight	475.40 g/mol
Exact Mass	474.07
IUPAC Name	(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILES	O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1
InChIKey	XEFYJHCPILXFKJ-FQEVSTJZSA-N
XLogP	4.10
TPSA	65.54 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of SARS-CoV-2 Mpro-IN-2?

The IUPAC name of SARS-CoV-2 Mpro-IN-2 (CID 164946686) is (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for SARS-CoV-2 Mpro-IN-2?

The canonical SMILES for SARS-CoV-2 Mpro-IN-2 is O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of SARS-CoV-2 Mpro-IN-2?

The InChIKey is XEFYJHCPILXFKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1.

What are the key properties of SARS-CoV-2 Mpro-IN-2?

SARS-CoV-2 Mpro-IN-2 has a molecular weight of 475.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SARS-CoV-2 Mpro-IN-2 is sourced from PubChem (CID 164946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 164946686 — identifiers, structure, computed properties (public domain)

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