(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone

C12H16ClN3OS — CID 70931367

IUPAC(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2Cc3cc(Cl)sc3N2)CC1
InChIInChI=1S/C12H16ClN3OS/c1-15-2-4-16(5-3-15)12(17)9-6-8-7-10(13)18-11(8)14-9/h7,9,14H,2-6H2,1H3
InChIKeyOQMQPCUTASLPQW-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.51
Rot. Bonds1

About (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone

(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 70931367) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID70931367
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2Cc3cc(Cl)sc3N2)CC1
InChIInChI=1S/C12H16ClN3OS/c1-15-2-4-16(5-3-15)12(17)9-6-8-7-10(13)18-11(8)14-9/h7,9,14H,2-6H2,1H3
InChIKeyOQMQPCUTASLPQW-UHFFFAOYSA-N
XLogP1.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (CID 70931367) is (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2Cc3cc(Cl)sc3N2)CC1.
What is the InChIKey of (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OQMQPCUTASLPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-15-2-4-16(5-3-15)12(17)9-6-8-7-10(13)18-11(8)14-9/h7,9,14H,2-6H2,1H3.
What are the key properties of (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
(2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 285.80 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6-dihydro-4H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70931367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).