(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C25H27BrN4O4S — CID 143267120

IUPAC(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(O/C=C3/COC(C)(C)O3)nc2s1
InChIInChI=1S/C25H27BrN4O4S/c1-4-19-13-20-21(27-24(28-22(20)35-19)32-14-18-15-33-25(2,3)34-18)29-8-10-30(11-9-29)23(31)16-6-5-7-17(26)12-16/h5-7,12-14H,4,8-11,15H2,1-3H3/b18-14-
InChIKeyOMAJDLKAXYPCRN-JXAWBTAJSA-N
MW559.49 g/mol
LogP4.98
Rot. Bonds5

About (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 143267120) has the molecular formula C25H27BrN4O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID143267120
Molecular FormulaC25H27BrN4O4S
Molecular Weight559.49 g/mol
Exact Mass558.09
IUPAC Name(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(O/C=C3/COC(C)(C)O3)nc2s1
InChIInChI=1S/C25H27BrN4O4S/c1-4-19-13-20-21(27-24(28-22(20)35-19)32-14-18-15-33-25(2,3)34-18)29-8-10-30(11-9-29)23(31)16-6-5-7-17(26)12-16/h5-7,12-14H,4,8-11,15H2,1-3H3/b18-14-
InChIKeyOMAJDLKAXYPCRN-JXAWBTAJSA-N
XLogP4.98
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one
CID 69377564
methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 69423195
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 69379504
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
methyl 2-[6-ethyl-4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763770
[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 154053899
methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763751
(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11950507

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 143267120) is (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCc1cc2c(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(O/C=C3/COC(C)(C)O3)nc2s1.
What is the InChIKey of (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OMAJDLKAXYPCRN-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H27BrN4O4S/c1-4-19-13-20-21(27-24(28-22(20)35-19)32-14-18-15-33-25(2,3)34-18)29-8-10-30(11-9-29)23(31)16-6-5-7-17(26)12-16/h5-7,12-14H,4,8-11,15H2,1-3H3/b18-14-.
What are the key properties of (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 559.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[2-[(Z)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143267120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).